(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C12H15BrN2O2 — CID 81427467

IUPAC(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(Br)cc2O)CCN1
InChIInChI=1S/C12H15BrN2O2/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16/h2-3,6,8,14,16H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyHEKKLWXTVDFPFJ-QMMMGPOBSA-N
MW299.17 g/mol
LogP1.59
Rot. Bonds1

About (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 81427467) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID81427467
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(Br)cc2O)CCN1
InChIInChI=1S/C12H15BrN2O2/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16/h2-3,6,8,14,16H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyHEKKLWXTVDFPFJ-QMMMGPOBSA-N
XLogP1.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
[4-bromo-2-(difluoromethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 171037100
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2,5-dibromothiophen-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 103806970
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
(4-bromo-2-hydroxyphenyl)-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509849
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 81427467) is (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(Br)cc2O)CCN1.
What is the InChIKey of (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is HEKKLWXTVDFPFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16/h2-3,6,8,14,16H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 299.17 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-hydroxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81427467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).